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Latanoprostene Bunod
CAS: 860005-21-6 | C27H41NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
860005-21-6
Molecular Formula:
C27H41NO8
Molecular Mass:
507.62 g/mol
Names and Synonyms:
Latanoprostene Bunod
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 4-(nitrooxy)butyl ester, (5Z)-
Latanoprostene bunod
NCX 116
Vyzulta
Identifiers:
SMILES:
O=C(CCC/C=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChI:
InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.62 g/mol | CAS Common Chemistry |
| 507.6240000000003 g/mol | RDKit | |
| 507.2832172719999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCON(=O)=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOVMMUBRQUFEAH-UIEAZXIASA-N | CAS Common Chemistry |
| Name | Latanoprostene bunod | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 139.36 Ų | RDKit |
| LogP | 3.7665000000000024 | RDKit |
| Molar Refractivity | 134.3618 | RDKit |
